5-(1-methyl-1H-1,3-benzodiazol-2-yl)pentan-1-amine

• ChemBase ID: 15137
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: c12c(n(c(n1)CCCCCN)C)cccc2
• Canonical SMILES: NCCCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C13H19N3/c1-16-12-8-5-4-7-11(12)15-13(16)9-3-2-6-10-14/h4-5,7-8H,2-3,6,9-10,14H2,1H3
• InChIKey: OGPLEHKHDWFFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-1,3-benzodiazol-2-yl)pentan-1-amine
• IUPAC Traditional name: 5-(1-methyl-1,3-benzodiazol-2-yl)pentan-1-amine
• Synonyms: 5-(1-Methyl-1H-benzoimidazol-2-yl)-pentylamine

Database IDs

• MDL Number: MFCD06010235
• PubChem SID: 160978444
• PubChem CID: 649695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5281929
• LogD (pH = 7.4): -0.5253565
• Log P: 2.0969262
• Molar Refractivity: 66.322 cm^3
• Polarizability: 27.128702 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false